9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole

C64H62N6 — CID 139438070

About 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole

9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole (PubChem CID 139438070) has the molecular formula C64H62N6 and a molecular weight of 915.24 g/mol. Its IUPAC name is 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
• PubChem CID: 139438070
• Molecular Formula: C64H62N6
• Molecular Weight: 915.24 g/mol
• Exact Mass: 914.50
• IUPAC Name: 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
• SMILES: Cc1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H62N6/c1-39-23-26-55-50(31-39)51-32-40(2)24-27-56(51)70(55)57-28-25-44(36-52(57)61-65-53(42-19-15-13-16-20-42)38-54(66-61)43-21-17-14-18-22-43)58-67-59(45-29-41(3)30-47(33-45)62(4,5)6)69-60(68-58)46-34-48(63(7,8)9)37-49(35-46)64(10,11)12/h13-38H,1-12H3
• InChIKey: RNOVQMRFVQQZNI-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.24
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?

The IUPAC name of 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole (CID 139438070) is 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole.

What is the SMILES notation for 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?

The canonical SMILES for 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole is Cc1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?

The InChIKey is RNOVQMRFVQQZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N6/c1-39-23-26-55-50(31-39)51-32-40(2)24-27-56(51)70(55)57-28-25-44(36-52(57)61-65-53(42-19-15-13-16-20-42)38-54(66-61)43-21-17-14-18-22-43)58-67-59(45-29-41(3)30-47(33-45)62(4,5)6)69-60(68-58)46-34-48(63(7,8)9)37-49(35-46)64(10,11)12/h13-38H,1-12H3.

What are the key properties of 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?

9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 915.24 g/mol, XLogP of 16.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 139438070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).